(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C16H25N5O2S — CID 138015993

IUPAC(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1nsc(N2C[C@@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@@H]3C2)n1
InChIInChI=1S/C16H25N5O2S/c1-10(2)19-6-4-12(5-7-19)21-13-8-20(9-14(13)23-16(21)22)15-17-11(3)18-24-15/h10,12-14H,4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyGOVYVMCHJCLPHO-KGLIPLIRSA-N
MW351.48 g/mol
LogP1.73
Rot. Bonds3

About (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 138015993) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID138015993
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1nsc(N2C[C@@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@@H]3C2)n1
InChIInChI=1S/C16H25N5O2S/c1-10(2)19-6-4-12(5-7-19)21-13-8-20(9-14(13)23-16(21)22)15-17-11(3)18-24-15/h10,12-14H,4-9H2,1-3H3/t13-,14+/m1/s1
InChIKeyGOVYVMCHJCLPHO-KGLIPLIRSA-N
XLogP1.73
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aR,6aS)-5-(3-ethyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 164642237
tert-butyl (1R,4R)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15813427
tert-butyl (1S,4S)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15813428
Tert-butyl 5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 18999104
tert-butyl (1S)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67783298
tert-butyl (1R)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67783542
(3aR,6aS)-5-acetyl-3-[1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 138015990
3-[1-(3-Methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 145868816

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 138015993) is (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1nsc(N2C[C@@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@@H]3C2)n1.
What is the InChIKey of (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is GOVYVMCHJCLPHO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-10(2)19-6-4-12(5-7-19)21-13-8-20(9-14(13)23-16(21)22)15-17-11(3)18-24-15/h10,12-14H,4-9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 351.48 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(1-propan-2-ylpiperidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 138015993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).